REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1yk0_1_E DATA FIRST_RESID 6 DATA SEQUENCE ScFGGRMDRI GAQSGLGcNS F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.654 174.600 0.091 0.000 1.055 6 S CA 0.000 58.282 58.200 0.137 0.000 1.107 6 S CB 0.000 63.312 63.200 0.187 0.000 0.593 7 c N 3.886 122.470 118.600 -0.027 0.000 3.025 7 c HA 0.723 5.294 4.570 0.001 0.000 0.547 7 c C -0.027 173.725 174.090 -0.564 0.000 1.058 7 c CA 0.034 56.222 56.329 -0.236 0.000 1.164 7 c CB -3.117 39.200 42.510 -0.320 0.000 1.405 7 c HN 0.765 nan 8.230 nan 0.000 0.610 8 F N 1.191 121.164 119.950 0.039 0.000 2.201 8 F HA 0.334 4.861 4.527 0.000 0.000 0.383 8 F C 1.366 177.193 175.800 0.044 0.000 0.855 8 F CA 0.943 58.963 58.000 0.033 0.000 0.989 8 F CB -0.917 38.099 39.000 0.027 0.000 1.171 8 F HN 0.668 nan 8.300 nan 0.000 0.591 9 G N 0.550 109.495 108.800 0.242 0.000 2.855 9 G HA2 -0.022 3.939 3.960 0.001 0.000 0.352 9 G HA3 -0.022 3.939 3.960 0.001 0.000 0.352 9 G C 1.058 176.051 174.900 0.155 0.000 1.415 9 G CA -0.131 45.084 45.100 0.191 0.000 0.871 9 G HN 0.954 nan 8.290 nan 0.000 0.543 10 G N -0.844 108.027 108.800 0.119 0.000 2.503 10 G HA2 0.049 4.010 3.960 0.001 0.000 0.221 10 G HA3 0.049 4.010 3.960 0.001 0.000 0.221 10 G C 1.181 176.118 174.900 0.061 0.000 1.131 10 G CA 2.283 47.424 45.100 0.069 0.000 0.756 10 G HN 0.737 nan 8.290 nan 0.000 0.572 11 R N -3.276 117.272 120.500 0.079 0.000 3.589 11 R HA 0.602 4.942 4.340 0.001 0.000 0.210 11 R C 0.046 176.403 176.300 0.094 0.000 1.086 11 R CA -0.557 55.584 56.100 0.068 0.000 0.806 11 R CB 0.078 30.406 30.300 0.046 0.000 1.400 11 R HN 0.091 nan 8.270 nan 0.000 0.412 12 M N 0.684 120.327 119.600 0.073 0.000 4.575 12 M HA 0.002 4.483 4.480 0.001 0.000 0.607 12 M C -0.650 175.680 176.300 0.051 0.000 1.983 12 M CA 0.447 55.792 55.300 0.076 0.000 0.684 12 M CB -0.151 32.514 32.600 0.109 0.000 2.037 12 M HN 0.373 nan 8.290 nan 0.000 0.734 13 D N 1.362 121.787 120.400 0.040 0.000 5.758 13 D HA -0.290 4.350 4.640 0.001 0.000 0.404 13 D C 1.182 177.498 176.300 0.026 0.000 1.743 13 D CA 2.061 56.079 54.000 0.029 0.000 1.093 13 D CB -0.497 40.318 40.800 0.025 0.000 0.497 13 D HN 0.250 nan 8.370 nan 0.000 0.944 14 R N 0.791 121.307 120.500 0.027 0.000 2.514 14 R HA 0.107 4.447 4.340 0.001 0.000 0.216 14 R C 0.038 176.353 176.300 0.025 0.000 1.295 14 R CA -0.042 56.072 56.100 0.023 0.000 1.246 14 R CB -1.285 29.027 30.300 0.020 0.000 1.057 14 R HN 0.476 nan 8.270 nan 0.000 0.490 15 I N 0.393 120.980 120.570 0.029 0.000 2.880 15 I HA -0.125 4.046 4.170 0.001 0.000 0.296 15 I C 1.254 177.384 176.117 0.023 0.000 1.220 15 I CA 1.177 62.496 61.300 0.031 0.000 1.435 15 I CB 0.314 38.333 38.000 0.033 0.000 1.339 15 I HN 0.430 nan 8.210 nan 0.000 0.583 16 G N 4.234 113.047 108.800 0.021 0.000 2.289 16 G HA2 -0.095 3.866 3.960 0.001 0.000 0.280 16 G HA3 -0.095 3.866 3.960 0.001 0.000 0.280 16 G C 0.303 175.211 174.900 0.013 0.000 1.089 16 G CA 0.201 45.311 45.100 0.016 0.000 0.939 16 G HN 1.016 nan 8.290 nan 0.000 0.499 17 A N -1.246 121.582 122.820 0.014 0.000 1.853 17 A HA 0.723 5.044 4.320 0.001 0.000 0.204 17 A C 1.403 178.992 177.584 0.009 0.000 1.724 17 A CA 1.748 53.792 52.037 0.011 0.000 1.105 17 A CB 0.322 19.329 19.000 0.012 0.000 1.101 17 A HN 1.468 nan 8.150 nan 0.000 0.495 18 Q N -1.446 118.359 119.800 0.009 0.000 7.775 18 Q HA -0.101 4.240 4.340 0.001 0.000 0.363 18 Q C -0.456 175.547 176.000 0.005 0.000 0.934 18 Q CA 0.883 56.690 55.803 0.006 0.000 0.560 18 Q CB -0.978 27.762 28.738 0.004 0.000 0.274 18 Q HN 0.757 nan 8.270 nan 0.000 0.880 19 S N 1.069 116.772 115.700 0.005 0.000 2.980 19 S HA 0.235 4.705 4.470 0.001 0.000 0.324 19 S C 0.450 175.051 174.600 0.002 0.000 0.784 19 S CA 0.790 58.992 58.200 0.003 0.000 2.221 19 S CB -0.738 62.467 63.200 0.007 0.000 1.225 19 S HN 0.606 nan 8.310 nan 0.000 0.692 20 G N 1.296 110.094 108.800 -0.003 0.000 4.632 20 G HA2 0.522 4.482 3.960 0.001 0.000 0.244 20 G HA3 0.522 4.482 3.960 0.001 0.000 0.244 20 G C -0.065 174.827 174.900 -0.012 0.000 1.070 20 G CA -0.623 44.473 45.100 -0.007 0.000 0.791 20 G HN 0.613 nan 8.290 nan 0.000 0.544 21 L N -0.057 121.156 121.223 -0.017 0.000 3.386 21 L HA 0.510 4.851 4.340 0.001 0.000 0.307 21 L C 0.709 177.564 176.870 -0.025 0.000 1.235 21 L CA -0.048 54.781 54.840 -0.018 0.000 1.056 21 L CB 1.296 43.347 42.059 -0.014 0.000 1.453 21 L HN 0.389 nan 8.230 nan 0.000 0.615 22 G N -1.072 107.708 108.800 -0.033 0.000 2.657 22 G HA2 0.326 4.287 3.960 0.001 0.000 0.303 22 G HA3 0.326 4.287 3.960 0.001 0.000 0.303 22 G C -0.811 174.056 174.900 -0.056 0.000 1.457 22 G CA -0.474 44.601 45.100 -0.041 0.000 0.982 22 G HN -0.130 nan 8.290 nan 0.000 0.583 23 c N 0.855 119.412 118.600 -0.072 0.000 2.611 23 c HA 0.612 5.183 4.570 0.001 0.000 0.248 23 c C 0.883 174.926 174.090 -0.078 0.000 2.483 23 c CA 0.011 56.279 56.329 -0.101 0.000 1.770 23 c CB 0.053 42.493 42.510 -0.115 0.000 1.900 23 c HN 0.832 nan 8.230 nan 0.000 0.545 24 N N -1.666 116.985 118.700 -0.082 0.000 3.339 24 N HA 0.464 5.205 4.740 0.001 0.000 0.275 24 N C -1.984 173.503 175.510 -0.038 0.000 1.514 24 N CA -0.015 53.005 53.050 -0.049 0.000 0.879 24 N CB 1.705 40.181 38.487 -0.018 0.000 1.557 24 N HN 0.879 nan 8.380 nan 0.000 0.524 25 S N -0.550 115.146 115.700 -0.007 0.000 2.798 25 S HA 0.391 4.862 4.470 0.001 0.000 0.291 25 S C -1.669 172.950 174.600 0.033 0.000 0.894 25 S CA -0.884 57.338 58.200 0.037 0.000 0.838 25 S CB 0.230 63.435 63.200 0.008 0.000 1.047 25 S HN 0.432 nan 8.310 nan 0.000 0.482 26 F N 0.000 119.956 119.950 0.010 0.000 2.286 26 F HA 0.000 4.528 4.527 0.001 0.000 0.279 26 F CA 0.000 58.007 58.000 0.011 0.000 1.383 26 F CB 0.000 39.011 39.000 0.018 0.000 1.145 26 F HN 0.000 nan 8.300 nan 0.000 0.574